N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 733472
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1nc(cc1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ccc(n1)c1ccccc1C
• InChI: InChI=1S/C21H20N6O/c1-15-7-3-4-8-16(15)17-10-12-27(25-17)14-21(28)23-20-13-19(24-26(20)2)18-9-5-6-11-22-18/h3-13H,14H2,1-2H3,(H,23,28)
• InChIKey: YEDPEPXRJDWCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-2-[3-(2-methylphenyl)pyrazol-1-yl]acetamide
• 别名: 2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.960743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5781674
• LogD (pH = 7.4): 3.57829
• Log P: 3.5782928
• 摩尔折射率: 129.5207 cm^3
• 极化性: 42.985622 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5